1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C21H20N2O3 — CID 69123536

IUPAC1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCC(=O)Nc1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C21H20N2O3/c1-13-11-19(21(25)26)14(2)23(13)20-10-5-4-9-18(20)16-7-6-8-17(12-16)22-15(3)24/h4-12H,1-3H3,(H,22,24)(H,25,26)
InChIKeySUJZWRXYBLTFTM-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.42
Rot. Bonds4

About 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 69123536) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID69123536
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCC(=O)Nc1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C21H20N2O3/c1-13-11-19(21(25)26)14(2)23(13)20-10-5-4-9-18(20)16-7-6-8-17(12-16)22-15(3)24/h4-12H,1-3H3,(H,22,24)(H,25,26)
InChIKeySUJZWRXYBLTFTM-UHFFFAOYSA-N
XLogP4.42
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124488
1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123753
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807673
1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69230086
1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 141134013
1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69233702
3-(3-acetamidophenyl)pyridine-4-carboxylic acid
CID 53223642
2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 69123536) is 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is CC(=O)Nc1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1.
What is the InChIKey of 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is SUJZWRXYBLTFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-11-19(21(25)26)14(2)23(13)20-10-5-4-9-18(20)16-7-6-8-17(12-16)22-15(3)24/h4-12H,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69123536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).